tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate

C20H30N4O3S — CID 170031712

IUPACtert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1[C@@H](NC(=S)Nc2cccc3c2CCO3)[C@@H](N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O3S/c1-12-17(14(21)8-10-24(12)19(25)27-20(2,3)4)23-18(28)22-15-6-5-7-16-13(15)9-11-26-16/h5-7,12,14,17H,8-11,21H2,1-4H3,(H2,22,23,28)/t12-,14-,17+/m0/s1
InChIKeyPJULRRVYMFNYHM-RVSPLBMKSA-N
MW406.55 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate

tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate (PubChem CID 170031712) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate
PubChem CID170031712
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Nametert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1[C@@H](NC(=S)Nc2cccc3c2CCO3)[C@@H](N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O3S/c1-12-17(14(21)8-10-24(12)19(25)27-20(2,3)4)23-18(28)22-15-6-5-7-16-13(15)9-11-26-16/h5-7,12,14,17H,8-11,21H2,1-4H3,(H2,22,23,28)/t12-,14-,17+/m0/s1
InChIKeyPJULRRVYMFNYHM-RVSPLBMKSA-N
XLogP2.63
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate
CID 170030621
tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate
CID 170031722
tert-butyl (2R,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881493
tert-butyl (2S,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881497
tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
CID 156812573
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163549
tert-butyl (7S,8S)-7-amino-8-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-4-azaspiro[2.5]octane-4-carboxylate
CID 170031865
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate (CID 170031712) is tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate is C[C@H]1[C@@H](NC(=S)Nc2cccc3c2CCO3)[C@@H](N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate?
The InChIKey is PJULRRVYMFNYHM-RVSPLBMKSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-12-17(14(21)8-10-24(12)19(25)27-20(2,3)4)23-18(28)22-15-6-5-7-16-13(15)9-11-26-16/h5-7,12,14,17H,8-11,21H2,1-4H3,(H2,22,23,28)/t12-,14-,17+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170031712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).