tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate

C24H37N3O4 — CID 134210961

IUPACtert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
SMILESC[C@@H](CN1CCC[C@H](C2CN(C(=O)OC(C)(C)C)C2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H37N3O4/c1-18(25-22(28)30-17-19-9-6-5-7-10-19)13-26-12-8-11-20(14-26)21-15-27(16-21)23(29)31-24(2,3)4/h5-7,9-10,18,20-21H,8,11-17H2,1-4H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyGGAUSTHVZHYRAA-ICSRJNTNSA-N
MW431.58 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate (PubChem CID 134210961) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
PubChem CID134210961
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
SMILESC[C@@H](CN1CCC[C@H](C2CN(C(=O)OC(C)(C)C)C2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H37N3O4/c1-18(25-22(28)30-17-19-9-6-5-7-10-19)13-26-12-8-11-20(14-26)21-15-27(16-21)23(29)31-24(2,3)4/h5-7,9-10,18,20-21H,8,11-17H2,1-4H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyGGAUSTHVZHYRAA-ICSRJNTNSA-N
XLogP3.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate (CID 134210961) is tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate is C[C@@H](CN1CCC[C@H](C2CN(C(=O)OC(C)(C)C)C2)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate?
The InChIKey is GGAUSTHVZHYRAA-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-18(25-22(28)30-17-19-9-6-5-7-10-19)13-26-12-8-11-20(14-26)21-15-27(16-21)23(29)31-24(2,3)4/h5-7,9-10,18,20-21H,8,11-17H2,1-4H3,(H,25,28)/t18-,20-/m0/s1.
What are the key properties of tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 134210961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).