tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

C16H24Cl2N4O3 — CID 91327008

IUPACtert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c(Cl)c1Cl
InChIInChI=1S/C16H24Cl2N4O3/c1-8-11(17)12(18)13(20-8)14(23)21-10-5-6-22(7-9(10)19)15(24)25-16(2,3)4/h9-10,20H,5-7,19H2,1-4H3,(H,21,23)/t9-,10+/m0/s1
InChIKeyWJLYTTCMZDXGIL-VHSXEESVSA-N
MW391.30 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 91327008) has the molecular formula C16H24Cl2N4O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID91327008
Molecular FormulaC16H24Cl2N4O3
Molecular Weight391.30 g/mol
Exact Mass390.12
IUPAC Nametert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c(Cl)c1Cl
InChIInChI=1S/C16H24Cl2N4O3/c1-8-11(17)12(18)13(20-8)14(23)21-10-5-6-22(7-9(10)19)15(24)25-16(2,3)4/h9-10,20H,5-7,19H2,1-4H3,(H,21,23)/t9-,10+/m0/s1
InChIKeyWJLYTTCMZDXGIL-VHSXEESVSA-N
XLogP2.70
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647412
tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077990
tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
CID 70868787
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
CID 159596743
N-(3-aminopiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 141206058
tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 86648462
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 71046604
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 139434729
tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 55985020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (CID 91327008) is tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)c(Cl)c1Cl.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is WJLYTTCMZDXGIL-VHSXEESVSA-N. The full InChI is InChI=1S/C16H24Cl2N4O3/c1-8-11(17)12(18)13(20-8)14(23)21-10-5-6-22(7-9(10)19)15(24)25-16(2,3)4/h9-10,20H,5-7,19H2,1-4H3,(H,21,23)/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 391.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 91327008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).