tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid

C15H28N2O3 — CID 67126553

IUPACtert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@H]1CCN(C2CCOCC2)C1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-15(2,3)17(14(18)19)11-12-4-7-16(10-12)13-5-8-20-9-6-13/h12-13H,4-11H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyHYVRGENRBFSZMW-LBPRGKRZSA-N
MW284.40 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid

tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 67126553) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid
PubChem CID67126553
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C[C@H]1CCN(C2CCOCC2)C1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-15(2,3)17(14(18)19)11-12-4-7-16(10-12)13-5-8-20-9-6-13/h12-13H,4-11H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyHYVRGENRBFSZMW-LBPRGKRZSA-N
XLogP2.27
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 67502447
2-[1-(oxan-4-yl)pyrrolidin-3-yl]ethanamine
CID 83618622
(3S)-1-(oxan-4-yl)pyrrolidin-3-amine
CID 53256288
1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
CID 65080671
2-methyl-1-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 167873034
(2R,3aS,7aS)-N,N-dimethyl-6-(oxan-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388452
[(3R)-1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-yl]methyl-tert-butylcarbamic acid
CID 87662951
tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid
CID 67169940
N'-(2-methylpropyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109641
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797487
tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid
CID 67004989
3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol
CID 141203578

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid (CID 67126553) is tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid is CC(C)(C)N(C[C@H]1CCN(C2CCOCC2)C1)C(=O)O.
What is the InChIKey of tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is HYVRGENRBFSZMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)17(14(18)19)11-12-4-7-16(10-12)13-5-8-20-9-6-13/h12-13H,4-11H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid?
tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 284.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67126553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).