tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate

C21H35N3O3 — CID 66883397

IUPACtert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)NC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C21H35N3O3/c1-21(2,3)27-20(26)22-17-5-4-6-24(12-17)19(25)23-18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18H,4-12H2,1-3H3,(H,22,26)(H,23,25)/t13?,14?,15?,16?,17-,18?/m0/s1
InChIKeyVADWVJPZSNORDS-NFSPANSCSA-N
MW377.53 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate (PubChem CID 66883397) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
PubChem CID66883397
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nametert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)NC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C21H35N3O3/c1-21(2,3)27-20(26)22-17-5-4-6-24(12-17)19(25)23-18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18H,4-12H2,1-3H3,(H,22,26)(H,23,25)/t13?,14?,15?,16?,17-,18?/m0/s1
InChIKeyVADWVJPZSNORDS-NFSPANSCSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
2-adamantyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 52944645
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216
tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
CID 66925793
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
CID 165429722
tert-butyl N-(1-nitrosopiperidin-3-yl)carbamate
CID 122432272
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-oxopropanoate
CID 174735969

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate (CID 66883397) is tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)NC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate?
The InChIKey is VADWVJPZSNORDS-NFSPANSCSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-21(2,3)27-20(26)22-17-5-4-6-24(12-17)19(25)23-18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18H,4-12H2,1-3H3,(H,22,26)(H,23,25)/t13?,14?,15?,16?,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 66883397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).